Mechanical Properties Script

Supporting code for https://doi.org/10.1039/C8CE00454D

---

Using Script

The mechanical_properties.py script can be used through the command line.

First we activate the miniconda that contains the csd-python-api.

"C:\Program Files\CCDC\Python_API_2021\miniconda\condabin\activate.bat"

The script can then be run for a given refcode from the CSD or a .cif file.

python mechanical_properties.py REF_CODE|file_name.cif

Output will then be printed to the console.

By default the tool will scan for "flat" planes between miller planes [-2 -2 -2] and [2 2 2]. If none are found, it will extend the search from [-4 -4 -4] to [4 4 4]. This range can be explicitly set, or the additional scan on failure suppressed.

python mechanical_properties.py REF_CODE --p low 
python mechanical_properties.py REF_CODE --p high 
python mechanical_properties.py REF_CODE --s true 

Dependencies:

• CSD-Python-API